Information card for entry 1512998

Structure parameters

• Formula: C40 H56 Ni4 O20
• Calculated formula: C40 H56 Ni4 O20
• SMILES: [Ni]123([O]=Cc4cccc(OC)c4O1)([O]1([Ni]45(Oc6c(C=[O]4)cccc6OC)([O]4([Ni]6([O]=Cc7cccc(OC)c7O6)([OH]C)([O]25C)[O]3([Ni]214(Oc1c(C=[O]2)cccc1OC)[OH]C)C)C)[OH]C)C)[OH]C
• Title of publication: A family of cubane cobalt and nickel clusters: Syntheses, structures and magnetic properties
• Authors of publication: Shu-Hua Zhang; Yi Dong Zhang; Hua Hong Zou; Jing Jing Guo; He Ping Li; You Song; Hong Liang
• Journal of publication: Inorganica Chimica Acta
• Year of publication: 2013
• Journal volume: 396
• Pages of publication: 119 - 125
• a: 22.447 ± 0.002 Å
• b: 22.447 ± 0.002 Å
• c: 9.628 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4851.2 ± 0.8 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 88
• Hermann-Mauguin space group symbol: I 41/a :2
• Hall space group symbol: -I 4ad
• Residual factor for all reflections: 0.0617
• Residual factor for significantly intense reflections: 0.0358
• Weighted residual factors for significantly intense reflections: 0.08
• Weighted residual factors for all reflections included in the refinement: 0.0934
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No